ethyl 2-{1-[4-(4-hydroxyphenyl)benzoyl]piperidin-2-yl}acetate

• ChemBase编号: 749812
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: N1(C(=O)c2ccc(c3ccc(cc3)O)cc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1ccc(cc1)c1ccc(cc1)O
• InChI: InChI=1S/C22H25NO4/c1-2-27-21(25)15-19-5-3-4-14-23(19)22(26)18-8-6-16(7-9-18)17-10-12-20(24)13-11-17/h6-13,19,24H,2-5,14-15H2,1H3
• InChIKey: VQWBTUPKOHSKEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[4-(4-hydroxyphenyl)benzoyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[4-(4-hydroxyphenyl)benzoyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[(4'-hydroxy-4-biphenylyl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 9.834445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7427094
• LogD (pH = 7.4): 3.741145
• Log P: 3.7427294
• 摩尔折射率: 104.1608 cm^3
• 极化性: 41.316204 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.6
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6